Core and valence structures in Kβ X-ray emission spectra of chromium materials

We analyze the core and valence transitions in chromium in a series of materials with a number of different ligands and including the oxidation states: CrII, CrIII, CrIV, and CrVI. To study the core-to-core transitions we employ the CTM4XAS program and investigate the shapes, widths, intensities, an...

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Detalles Bibliográficos
Publicado: 2014
Materias:
Valence structure
X-ray emission spectra
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v118_n38_p22202_TorresDeluigi
http://hdl.handle.net/20.500.12110/paper_19327447_v118_n38_p22202_TorresDeluigi
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_19327447_v118_n38_p22202_TorresDeluigi
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spelling paper:paper_19327447_v118_n38_p22202_TorresDeluigi2023-06-08T16:31:36Z Core and valence structures in Kβ X-ray emission spectra of chromium materials Valence structure X-ray emission spectra We analyze the core and valence transitions in chromium in a series of materials with a number of different ligands and including the oxidation states: CrII, CrIII, CrIV, and CrVI. To study the core-to-core transitions we employ the CTM4XAS program and investigate the shapes, widths, intensities, and energy positions of the Kβ1,3and Kβ′ lines in each oxidation state. The theoretical spectra are compared with experimental data obtained with synchrotron radiation. We found that the Kβ1,3peak shifts to higher energy with increasing spin state. In addition, the widths of the Kβ1,3peak increases as the oxidation state decreases, which we explain from the increased spread of the multiplet structures. In the Kβ′ structure the presence of two peaks in CrII, CrIII, and CrIVis due to the large 3p3d exchange interaction. For the analysis of the valence transitions we utilize the DV-Xα method. We study the dependence of the relative intensities of the Kβ and Kβ2,5structures on symmetry, bond length, and the effective number of 3d and 4p electrons in different chemical environments. © 2014 American Chemical Society. 2014 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v118_n38_p22202_TorresDeluigi http://hdl.handle.net/20.500.12110/paper_19327447_v118_n38_p22202_TorresDeluigi
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Valence structure
X-ray emission spectra
spellingShingle Valence structure
X-ray emission spectra
Core and valence structures in Kβ X-ray emission spectra of chromium materials
topic_facet Valence structure
X-ray emission spectra
description We analyze the core and valence transitions in chromium in a series of materials with a number of different ligands and including the oxidation states: CrII, CrIII, CrIV, and CrVI. To study the core-to-core transitions we employ the CTM4XAS program and investigate the shapes, widths, intensities, and energy positions of the Kβ1,3and Kβ′ lines in each oxidation state. The theoretical spectra are compared with experimental data obtained with synchrotron radiation. We found that the Kβ1,3peak shifts to higher energy with increasing spin state. In addition, the widths of the Kβ1,3peak increases as the oxidation state decreases, which we explain from the increased spread of the multiplet structures. In the Kβ′ structure the presence of two peaks in CrII, CrIII, and CrIVis due to the large 3p3d exchange interaction. For the analysis of the valence transitions we utilize the DV-Xα method. We study the dependence of the relative intensities of the Kβ and Kβ2,5structures on symmetry, bond length, and the effective number of 3d and 4p electrons in different chemical environments. © 2014 American Chemical Society.
title Core and valence structures in Kβ X-ray emission spectra of chromium materials
title_short Core and valence structures in Kβ X-ray emission spectra of chromium materials
title_full Core and valence structures in Kβ X-ray emission spectra of chromium materials
title_fullStr Core and valence structures in Kβ X-ray emission spectra of chromium materials
title_full_unstemmed Core and valence structures in Kβ X-ray emission spectra of chromium materials
title_sort core and valence structures in kβ x-ray emission spectra of chromium materials
publishDate 2014
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v118_n38_p22202_TorresDeluigi
http://hdl.handle.net/20.500.12110/paper_19327447_v118_n38_p22202_TorresDeluigi
_version_ 1768546650054197248

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